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IV.D.1. (XII.C.1.)

Geometry Comparison

CuO (Copper Monoxide)


distance is atom 1 (Cu) to atom 2 (O)

Experimental bond length is 1.724  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.711
composite G2 1.766

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVTZ aug-cc-pVTZ
hartree fock HF   1.729 1.729 1.807 1.684 1.684   1.803 1.803 1.674 1.795 1.805    
ROHF   1.661 1.661 1.795 1.767 1.767 1.865 1.845   1.761 1.870      
density functional LSDA 1.661 1.588 1.588 1.613 1.596 1.596 1.674 1.665 1.665 1.593        
SVWN   1.748     1.595   1.674              
BLYP   1.622 1.622 1.651 1.634 1.634 1.731 1.718 1.718 1.630        
B1B95     1.616 1.648 1.632 1.629 1.748 1.724 1.724 1.629        
B3LYP 1.661 1.620 1.620 1.650 1.632 1.632 1.751 1.727 1.727 1.631   1.763    
B3LYPultrafine                           1.730
B3PW91   1.617 1.617 1.648 1.630 1.630 1.744 1.721 1.721 1.629        
mPW1PW91 1.662 1.620 1.620 1.653 1.633 1.633 1.752     1.633        
M06-2X         1.718                  
PBEPBE         1.625 1.625 1.718 1.705 1.705 1.622 1.721      
PBEPBEultrafine         1.625                  
PBE1PBE         1.630                  
HSEh1PBE         1.630                  
TPSSh         1.637   1.728           1.726  
Moller Plesset perturbation MP2       1.755 1.665 1.610   1.686 1.686 1.589   1.714 1.737  
MP2=FULL       1.759 1.661 1.599   1.672 1.672 1.655     1.733  
MP3             1.708              
MP3=FULL         1.709   1.795              
MP4   1.678     1.670                  
B2PLYP         1.606               1.737  
Configuration interaction CID   1.693 1.693   1.635     1.730 1.730          
CISD   1.683 1.683 1.743 1.620                  
Quadratic configuration interaction QCISD         1.625                  
QCISD(T)         1.639                  
Coupled Cluster CCD         1.703 1.639       1.613        
CCSD         1.618     1.679 1.679 1.601        
CCSD(T)       1.667 1.644 1.632       1.624        

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.879   1.880   1.902 1.869
density functional B1B95 1.694          
B3LYP 1.699   1.700   1.745 1.763
Moller Plesset perturbation MP2 1.801   1.799   1.854 1.793
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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